Ximelagatran (C24H35N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N

InChI

InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1

InChIKey

ZXIBCJHYVWYIKI-PZJWPPBQSA-N

Compound name

ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	474.271096	220.8
[M+Na]+	496.253038	214.1
[M-H]-	472.256544	224.8
[M+NH4]+	491.297643	217.3
[M+K]+	512.226978	217.2
[M+H-H2O]+	456.261080	201.9
[M+HCOO]-	518.262021	233.5
[M+CH3COO]-	532.277671	247.7
[M+Na-2H]-	494.238486	213.7
[M]+	473.26327142	222.4
[M]-	473.26436858	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.271096

220.8

[M+Na]+

496.253038

214.1

[M-H]-

472.256544

224.8

[M+NH4]+

491.297643

217.3

[M+K]+

512.226978

217.2

[M+H-H2O]+

456.261080

201.9

[M+HCOO]-

518.262021

233.5

[M+CH3COO]-

532.277671

247.7

[M+Na-2H]-

494.238486

213.7

[M]+

473.26327142

222.4

[M]-

473.26436858

222.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ximelagatran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe